MMsINC Database Search


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MMsINC code: MMs02432203

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

O=C1N(C(=O)Cc2ccccc2)C(CC1)C(OCc1ccccc1)=O

InChI:

InChI=1/C20H19NO4/c22-18-12-11-17(20(24)25-14-16-9-5-2-6-10-16)21(18)19(23)13-15-7-3-1-4-8-15/h1-10,17H,11-14H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7869 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -4.2824	SlogP: 2.75647	Reactive groups: 0

Topological Properties
Globularity: 0.0698326	Sterimol/B1: 2.47715	Sterimol/B2: 3.58573	Sterimol/B3: 3.64511
Sterimol/B4: 9.43543	Sterimol/L: 16.3557

Surface and Volume Properties
Accessible surface: 613.206	Positive charged surface: 363.973	Negative charged surface: 249.234	Volume: 324.125
Hydrophobic surface: 536.136	Hydrophilic surface: 77.07

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.